Chronic HBV infection poses a significant risk for liver fibrosis, cirrhosis, and hepatocellular carcinoma, and current treatments are limited by their inability to fully eradicate HBV. Essential oils (EOs), known for their diverse antiviral activities, offer potential as natural therapeutic alternatives for HBV treatment. However, the absence of systematic and comprehensive studies on the anti-HBV properties of EOs has significantly hindered their discovery as potential treatments HBV. This study aimed to explore the landscape of anti-HBV EOs and their mechanisms, identify key bioactive components, and develop a machine learning model to predict the efficacy of EOs against HBV. Methods: We collected and analyzed 292 plant samples, extracting their EOs and determining their compositions via GC-MS. A total of 274 EOs were evaluated for anti-HBV activity by measuring inhibition of HBsAg and HBeAg, and their cytotoxicity was also assessed. Using this dataset, we developed a virtual screening and prediction model based on machine learning (RF and SVM) to identify potential HBV inhibitors. The remaining 18 EOs were used to validate the precision and accuracy of the model. Furthermore, transcriptomic and network pharmacology analyses and Western blotting assays were performed to explore the molecular mechanisms underlying the anti-HBV effects of the most promising EOs, particularly ATEOs. Of the 274 EOs, 49 exhibited significant anti-HBV activity, with eight showing particularly high efficacy, including those derived from Acorus tatarinowii Schott (ATEOs), Piper nigrum, Caryopteris forrestii, and Vitex agnus castus. Machine learning models for predicting anti-HBsAg activity and cytotoxicity achieved high precision. ATEOs emerged as the most potent candidates, with α- and β-asarones identified as the primary active components responsible for their anti-HBV effects. Network pharmacology and transcriptomic analyses highlighted the MAPK signaling pathway as central to ATEO’s mechanism of action. Western blotting confirmed that ATEO inhibited key proteins in the MAPK pathway, including c-Jun, JNK, p38 MAPK, and NF-κB, while enhancing phosphorylation of c-Fos/ERK. Analysis of anti-HBV activities in various EOs offered insights for potential aromatherapy applications against HBV. Our study developed a robust virtual screening model for identifying potential HBV inhibitors and demonstrated that ATEOs have potent anti-HBV activity, primarily by modulating the MAPK signaling pathway. The key active components are α- and β-asarones. These findings enhance understanding of ATEOs' anti-HBV effects and suggest new therapeutic strategies for HBV infections.