In the present work the removal of organic pollutants from wastewater was studied using a computational simulation method. Two nanospherical porous boron nitride (BN) materials namely, B16N16 and B12N12, were selected as adsorbent and the removal mechanism and adsorption ability of pure and glycine functionalized boron nitride adsorbents (B16N16(Glycine)2/B12N12(Glycine)2) were comprehensively evaluated in removal of two different emerging contaminants. The sigma profile (or charge density) study along with the quantum chemical calculations (using Materials Studio software) were obtained and discussed to predict the contaminant removal process.In particular, the adsorption ability and possible changes in the spectroscopic and electronic properties (Frontier molecular orbital, energy gap (ΔEGAP), chemical softness (σ), hardness (η)) of the pure and functionalized BN adsorbents before and after adsorption processes were studied. It was found that both functionalized adsorbents (B16N16(Glycine)2 and B12N12(Glycine)2) had higher adsorption ability. Moreover, according to the quantum chemical calculations B16N16(Glycine)2 adsorbent showed higher chemical reactivity and adsorption ability compare to other studied adsorbents due to the formation of cage interactions between pollutants and amino acid glycine of BN. According to the outcomes, Functionalization of the nanospherical boron nitride materials with glycine led to improvement in the pollutants adsorption affinity.