Abstract: This article analyzes the correlation between classical formula theory and graph theory, puts forward the research path of classical formula AI based on graph theory, introduces the related contents of graph theory and classical formula AI research, analyzes the correlation between graph theory and classical formula theory and thinking from the perspective of logical reasoning and propositional logic, and proposed feasible research path. The application of graph theory can solve the problem of knowledge representation in the intelligent research of classical formula. The graph properties and their measurement methods are helpful for knowledge discovery from the perspective of TCM thinking. The matrix representation and connectivity of graph integrate the domain knowledge of classical formula into AI-assisted diagnosis and treatment model and improve the model efficiency. Graph theory can provide theoretical guidance for the research of classical formula AI, and knowledge graph based on graph theory can provide solutions for the difficult problems in the research of classical formula AI.