Abstract The combination of the quantum confinement effect of quantum dots (QDs) and unique photoelectric properties of perovskite semiconductors make perovskite quantum dots (PQDs) a promising candidate for photoelectric devices. To truly unlock their potential, a deep understanding of structure‐property relationship is paramount. Among the various factors influencing this relationship, the role of surface ligands cannot be overstated. The polarity, conductivity, stability, and interaction effects of these ligands with QD surfaces create complicated ligand‐QDs relationships, which greatly influences the successful synthesis of QDs. In essence, the surface chemistry of ligands serves as a critical determinant in shaping the properties of both the resulting QDs and QD‐based devices. To address this, our paper introduces an innovative approach to studying ligands, utilizing their inherent functional groups as a classification criterion. It is begun by discussing the types of surface defects of PQDs and the functional groups used for passivation, emphasizing the importance of analyzing ligands based on their functional groups. Then the passivation mechanisms of ligands with various functional groups and their impact on enhancing QD performance are delved into. Ultimately, this paper summarizes and offers several design principles and rules for PQDs surface ligands that can be applied in most scenarios.