To obtain the blue light emitting materials which exhibit high emission efficiency, good balanced electron and hole injection and good hole transport ability, a set of firefly enol-form oxyluciferin analogs with pyrrole, thiophene, furan, imidazole, oxazole instead of thiazole ring in benzothiazole fragment of enol-form oxyluciferin is designed. A systematic investigation into them is carried out with the density functional theory and timedependent density functional theory. The calculated ionization potentials show that introducing pyrrole, thiophene, furan and imidazole can largely enhance the hole transport ability. By analyzing the hole and electron reorganization energies, it is found that the balance between the hole-transfer and electron-transfer is good. Five novel firefly enol-form oxyluciferin analogues in which the benzothiazole ring is replaced with indole (EIN), benzothiophene (ETH), benzofuran (EFU), benzimidazole (EIM) and benzoxazole (EOX) can all be used as blue light-emitting materials.