This study aimed to elucidate the potential pharmacological mechanism of Zhilong Huoxue Tongyu capsule on ischemic stroke through network pharmacology and molecular docking technology. Traditional Chinese medicine system pharmacology analysis platform and bioinformatics analysis tool for molecular mechanism of traditional Chinese medicine databases were used to screen the active ingredients and targets of Zhilong Huoxue Tongyu capsule and ischemic stroke-related targets were screened by GeneCards, online human Mendelian inheritance database, PharmGKB and therapeutic target databases. By taking the intersection of drugs and disease targets, the possible targets of Zhilong Huoxue Tongyu capsule in the treatment of ischemic stroke were obtained, and the regulatory network diagram of Zhilong Huoxue Tongyu capsule drugs-active ingredients-targets was drawn and the screened intersection genes were imported into search tool for the retrieval of interacting genes/proteins and Cytoscape databases to draw protein-protein interaction network diagram; gene ontology and Kyoto encyclopedia of genes and genomes enrichment analysis was performed on the intersecting genes to predict related biological functions and signaling pathways. Finally, the key compounds and key genes obtained by screening were used for molecular docking. Quercetin, crocetin, luteolin and ursolic acid have the highest degree value and they are the five most important active ingredients. The top 5 targets were albumin, tumor necrosis factor, AKT serine/threonine kinase 1, insulin and interleukin-1 beta. Zhilong Huoxue Tongyu capsule could treat ischemic stroke through interleukin-17 signaling pathway, tumor necrosis factor signaling pathway, mitogen-activated protein kinase signaling pathway, toll-like receptor pathway, calcitonin receptor-like receptor pathway and other pathways. Our study uses network pharmacology and molecular docking methods to predict the basic pharmacological effects and related mechanisms of Zhilong Huoxue Tongyu capsule in the treatment of ischemic stroke, which provides a certain basis for the next experimental verification research of the research group.