Danggui Sini is a traditional Chinese medicine prescription for treating peripheral nerve injury (PNI). We studied the mechanisms of this decoction through network pharmacology analysis and molecular docking. Using R language and Perl software, the active components and predicted targets of Danggui Sini, as well as the related gene targets of PNI, were mined through TCMSP, GeneCards, OMIM, TTD, and DrugBank. The network diagram of active components and intersection targets was constructed using Cytoscape software and the STRING database. The CytoNCA plug-in was used to screen out the core compounds and key targets. The genes were analyzed for Gene Ontology and Kyoto Encyclopedia of Genes and Genomes enrichment. AutoDock was used to analyze the molecular docking of key targets and core compounds of diseases. The drug component disease target regulatory network showed that the key components included quercetin, kaempferol, naringenin, and licochalcone A, which play key roles in the whole network and may be the primary compounds associated with the action of Danggui Sini against PNI. PPI network topology analysis showed high degree values for RELA, JUN, MAPK1, RB1, and FOS. Enrichment analysis showed that the core targets of Danggui Sini participated in pathways associated with neurogenesis-multiple diseases. Molecular docking showed that the active ingredients in Danggui Sini had a good binding ability with key targets. We conclude that many active components of Danggui Sini play therapeutic roles in PNI treatment by regulating RELA, JUN, MAPK1, RB1, and FOS, and multiple other targets in inflammation, immunity, and lipid metabolism.