The invention relates to a method for predicting the effect of hydroxyl-group-substituted
polybrominated diphenyl ethers on
thyroid hormone. According to the method, prediction is achieved through the following model, namely, -logREC[20]=24.22*QE[occ](-8.8eV, )+2.61*QE[vac](3.8eV, H)+0.79*logK[ow]-15.96, wherein logK[ow] represents the n-caprylic
alcohol-water distribution coefficient, QE[occ](-8.8eV, O) presents energy-limited donor charges, and the number of charges accordingly supplied when hydroxyl group
oxygen atoms lose 8.8eV energy is quantized. QE[vac](3.8eV, H) represents energy-limited
acceptor charges and represents the value of charges accordingly accepted when hydroxyl group
oxygen atoms obtain 3.8eV energy. The method has the advantages that the interference effect of 837 single-hydroxyl-group-substituted PBDEs on
thyroid hormone can be rapidly predicted. The adopted molecular structure descriptor can be easily obtained, the
regression analysis method is simple, and therefore experiments can be avoided when the method is used, and a large amount of labor, a large number of
material resources and a large number of financial resources are saved.