The invention relates to a novel method of building a structure-activity relationship model of modified biomaterial adsorbing heavy metal ions and application thereof. The method includes the steps of 1, selecting biomaterial which is low in price, easy to obtain and rich in lignocellulose; 2, measuring an index of removal rate of heavy metal ions in water by means of a series of physiochemical modifications; 3, preprocessing acquired test data; 4, selecting the type of a molecular structure descriptor of the biomaterial, performing calculation, and building a molecular structure descriptor set; 5, screening molecular descriptors on the basis of low-rank modeling; 6, building the structure-activity relationship model of modification conditions, post-screening molecular descriptors and the index of removal rate of heavy metal ions in the water (waste water) on the basis of a support vector machine, and optimizing parameters. The method has the advantages that the design and synthesis of high-performance adsorbent can be effectively guided, the development cycle of efficient adsorbent of heavy metal ions is greatly shortened, and waste of financial and material resources is avoided.