Based on the NF-κB inhibition data provided by literature, the descriptors of 17 resveratrol analogues were obtained though the iterative method for optimization, according the approach of quantifying substituent and substituted positions. The Qantitative Structure-activity Relationship model was built up by using multiple linear regression analysis. The results showed that the sequence of substituents to inhibit the activation of the oncogenic transcription factor NF-κB was -OH ＞-Naphthyl ＞-CF3 ＞-MeO ＞-Me2N ＞-F, and the NF-κB inhibition of 3th substituted position was greater than the one of 4th substituted position, and the inhibition of 4th substituted position was greater than the one of 5th substituted position.