Density functional theory (DFT) is a quantum mechanical method for electronic structure calculations, which becomes an effectivecomputational tool in materials science and chemistry. In the study of fluorescent materials, DFT calculations can be used to determine the crystal structure, calculate the materials band structure, and density of states information to clarify the nature and characteristics of fluorescent materials, thus providing a basis for material design and optimization. In addition, high-throughput computations based on DFT calculations can rapidly evaluate the properties of numerous materials, accelerate the development process of new materials, and reduce research costs. This review introducedthe application of DFT calculations in the study of fluorescent materials and discussed the future development prospects.