Abstract: Glycyrrhizae Radix et Rhizoma (GRR) is widely used in ancient and modern Chinese herbal compounds, which can moderate property of herbs with the effect of improving efficacy and reducing toxicity. Exploring the scientific connotation of GRR compatibility theory is of great significance for guiding the clinical application of GRR compatibility and related drug development. Based on summarizing the application and research status of GRR compatibility, this paper mainly reviews the research progress on the mechanisms of GRR compatibility in terms of enhancing efficiency, alleviating property, reducing toxicity, and incompatibility from the perspective of molecular self-assembly, and simultaneously expounds on the research progress of innovative formulation design and application of GRR components based on molecular self-assembly, so as to provide reference and guidance for further explaining and enriching the scientific connotation of GRR compatibility theory, and to provide certain theoretical and practical basis for the design and development of innovative formulations based on GRR component self-assembly.